ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C28H23NO7

2-(1,3-Benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC28H23NO7
  • Average mass485.485 Da
  • Monoisotopic mass485.147461 Da
  • ChemSpider ID3342836

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-1,2-dihydro-7-methyl- [ACD/Index Name]
2-(1,3-Benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-ylméthyl)-1-(3-éthoxy-4-hydroxyphényl)-7-méthyl-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-7-methylchromeno[2,3-c]3-pyrroline-3,9-dione
2-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
879910-91-5 [RN]
c28h23no7

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 725.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 392.8±32.9 °C
Index of Refraction: 1.711
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.78
ACD/KOC (pH 5.5): 1716.04
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.87
ACD/KOC (pH 7.4): 1709.28
Polar Surface Area: 95 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 328.3±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-017  (Modified Grain method)
    Subcooled liquid VP: 4.14E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.404
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2974 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.807E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -18.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4730
   Biowin2 (Non-Linear Model)     :   0.0742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8975  (months      )
   Biowin4 (Primary Survey Model) :   3.4364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4809
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.52E-012 Pa (4.14E-014 mm Hg)
  Log Koa (Koawin est  ): 21.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E+005 
       Octanol/air (Koa) model:  2.7E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.7723 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.440 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.327499 E-17 cm3/molecule-sec
      Half-Life =     0.075 Days (at 7E11 mol/cm3)
      Half-Life =      1.794 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3608
      Log Koc:  3.557 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.638 (BCF = 4.347)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.6E+016  hours   (3.583E+015 days)
    Half-Life from Model Lake : 9.382E+017  hours   (3.909E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.7e-006        0.494        1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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